PC-Compounds ::= { { id { id cid 53377428 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { s, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 18, 19, 20, 20, 20, 21, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 21, 22, 17, 28, 31, 29, 32, 24, 11, 13, 17, 17, 20, 40, 19, 22, 22, 24, 47, 11, 12, 33, 34, 35, 36, 13, 14, 15, 16, 37, 18, 38, 18, 19, 39, 21, 23, 41, 42, 43, 44, 45, 46, 25, 26, 27, 29, 48, 28, 49, 30, 30, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 12222, 10, -4 }, { -62199, 10, -4 }, { 76564, 10, -4 }, { 70843, 10, -4 }, { 24414, 10, -4 }, { -61252, 10, -4 }, { -81503, 10, -4 }, { 2904, 10, -4 }, { 26877, 10, -4 }, { -56599, 10, -4 }, { -6759, 10, -3 }, { -44444, 10, -4 }, { -47439, 10, -4 }, { -31495, 10, -4 }, { -37436, 10, -4 }, { -21392, 10, -4 }, { -67771, 10, -4 }, { -24349, 10, -4 }, { -787, 10, -3 }, { -89985, 10, -4 }, { -4809, 10, -4 }, { 14002, 10, -4 }, { -89048, 10, -4 }, { 31462, 10, -4 }, { 46205, 10, -4 }, { 51673, 10, -4 }, { 54569, 10, -4 }, { 68402, 10, -4 }, { 65505, 10, -4 }, { 7387, 10, -3 }, { 90609, 10, -4 }, { 85062, 10, -4 }, { -55663, 10, -4 }, { -58546, 10, -4 }, { -72595, 10, -4 }, { -7517, 10, -3 }, { -29587, 10, -4 }, { -39335, 10, -4 }, { -16544, 10, -4 }, { -8588, 10, -3 }, { -100249, 10, -4 }, { -87094, 10, -4 }, { -11322, 10, -4 }, { -9575, 10, -3 }, { -91859, 10, -4 }, { -78873, 10, -4 }, { 33763, 10, -4 }, { 45284, 10, -4 }, { 50668, 10, -4 }, { 84578, 10, -4 }, { 95552, 10, -4 }, { 94237, 10, -4 }, { 93393, 10, -4 }, { 87539, 10, -4 }, { 88982, 10, -4 }, { 89828, 10, -4 } }, y { { -31729, 10, -4 }, { 22537, 10, -4 }, { -15037, 10, -4 }, { 30941, 10, -4 }, { 1233, 10, -3 }, { 36, 10, -4 }, { 11799, 10, -4 }, { -8193, 10, -4 }, { -10545, 10, -4 }, { -2314, 10, -3 }, { -12551, 10, -4 }, { -1561, 10, -3 }, { -2358, 10, -4 }, { -20503, 10, -4 }, { 6299, 10, -4 }, { -11862, 10, -4 }, { 12206, 10, -4 }, { 1444, 10, -4 }, { -16609, 10, -4 }, { 23369, 10, -4 }, { -29731, 10, -4 }, { -15082, 10, -4 }, { 32747, 10, -4 }, { 2529, 10, -4 }, { 4418, 10, -4 }, { 16943, 10, -4 }, { -6328, 10, -4 }, { -4551, 10, -4 }, { 1872, 10, -3 }, { 7975, 10, -4 }, { -12514, 10, -4 }, { 32051, 10, -4 }, { -26595, 10, -4 }, { -31677, 10, -4 }, { -10793, 10, -4 }, { -15529, 10, -4 }, { -30824, 10, -4 }, { 16634, 10, -4 }, { 8254, 10, -4 }, { 3229, 10, -4 }, { 19758, 10, -4 }, { 28584, 10, -4 }, { -38112, 10, -4 }, { 41291, 10, -4 }, { 27629, 10, -4 }, { 36578, 10, -4 }, { -17739, 10, -4 }, { 25402, 10, -4 }, { -16139, 10, -4 }, { 9351, 10, -4 }, { -21951, 10, -4 }, { -9617, 10, -4 }, { -5306, 10, -4 }, { 4244, 10, -3 }, { 30127, 10, -4 }, { 2581, 10, -3 } }, z { { 7006, 10, -4 }, { 5247, 10, -4 }, { -7273, 10, -4 }, { 4216, 10, -4 }, { -3004, 10, -4 }, { -776, 10, -4 }, { -982, 10, -4 }, { 1763, 10, -4 }, { 2131, 10, -4 }, { -6602, 10, -4 }, { -5303, 10, -4 }, { -2303, 10, -4 }, { 929, 10, -4 }, { -1449, 10, -4 }, { 5112, 10, -4 }, { 2753, 10, -4 }, { 1469, 10, -4 }, { 6009, 10, -4 }, { 3737, 10, -4 }, { 742, 10, -4 }, { 6675, 10, -4 }, { 324, 10, -3 }, { -11116, 10, -4 }, { -845, 10, -4 }, { -1082, 10, -4 }, { 171, 10, -3 }, { -4101, 10, -4 }, { -4327, 10, -4 }, { 1483, 10, -4 }, { -1536, 10, -4 }, { -7328, 10, -4 }, { 3806, 10, -4 }, { -16945, 10, -4 }, { -39, 10, -4 }, { -14894, 10, -4 }, { 2033, 10, -4 }, { -423, 10, -3 }, { 7728, 10, -4 }, { 9344, 10, -4 }, { -4158, 10, -4 }, { 1924, 10, -4 }, { 9928, 10, -4 }, { 8735, 10, -4 }, { -9757, 10, -4 }, { -20381, 10, -4 }, { -12398, 10, -4 }, { 4119, 10, -4 }, { 4131, 10, -4 }, { -6652, 10, -4 }, { -171, 10, -3 }, { -9864, 10, -4 }, { 2594, 10, -4 }, { -15093, 10, -4 }, { 6224, 10, -4 }, { -624, 10, -3 }, { 11444, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E799400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1024485, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50834, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17894633613754874057", "10280341 67 18341598348077087569", "10669705 176 18342177760866318591", "10835480 77 18268994366502205648", "11315181 36 17774728645009320683", "11421887 21 18272377438283549616", "11421887 45 18339628044636496617", "12013929 29 17762612894766820765", "12082328 90 18271523191137297143", "12539765 74 18343590642030354006", "13248334 5 18193274083509222219", "13740195 50 18334864948681679843", "14117953 113 18261397719341622828", "14394314 77 18408323285541191773", "15183329 4 18411704288265377474", "15289351 153 18341329985824759824", "15392192 104 14707216508778843202", "15439362 3 18410856516780937255", "1577012 14 18334570235714007195", "16989713 51 17201910647933834591", "16994733 274 18113897152845158209", "19611394 137 17896896545865971523", "20105231 36 11098120151861926216", "20505436 4 18334008372678027507", "20721686 124 18130229259968369598", "21298829 104 18407760343939925597", "21585482 111 18116149974967074709", "21792934 111 18273490171091053192", "23524908 199 17988365845798523726", "23559900 14 18128251388345139386", "24771293 8 18261391195254489221", "335352 9 18410017646466716134", "3633792 109 18341898489756541714", "3918712 181 18411693305417206664", "4073 2 18116717516519882762", "44280117 145 18268428126119156263", "4516262 110 18260821563344817791", "5080951 261 16081090425003441427", "5385378 56 17967529043737486026", "5758199 1 18186238437593604723", "5937810 71 18060427902613472737", "636775 72 18337952406242535849", "6698420 124 18187085065778877274", "99344 41 18411699902613066694", "9980921 7 17968089804217273381" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61899, 10, -2 }, { 3204, 10, -2 }, { 373, 10, -2 }, { 8, 10, -1 }, { 415, 10, -2 }, { 118, 10, -2 }, { -4, 10, -2 }, { 2695, 10, -2 }, { -586, 10, -2 }, { -115, 10, -2 }, { 22, 10, -2 }, { -13, 10, -2 }, { -4, 10, -2 }, { 134, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1328392, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 346, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 47, 50, 4, 45, 51, 10, 22, 31, 43, 28, 25, 13, 41, 21, 44, 27, 37, 11, 55, 14, 52, 9, 38, 16, 46, 39, 29, 40, 49, 42, 23, 32, 54, 24, 15, 48, 8, 53, 35, 36, 19, 12, 20, 34, 30, 17, 7, 6, 26, 18, 5, 33, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.14", "11 0.3", "12 -0.14", "13 0.12", "14 -0.15", "15 -0.15", "16 0.05", "17 0.69", "18 -0.15", "19 0.17", "2 -0.57", "20 0.3", "21 -0.11", "22 0.44", "24 0.54", "25 0.09", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.36", "30 -0.15", "31 0.28", "32 0.28", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.37", "43 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.48", "7 -0.73", "8 -0.57", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 96, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 9 donor", "5 1 8 19 21 22 rings", "5 6 10 11 12 13 rings", "6 12 13 14 15 16 18 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }